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Samenvatting
The production of bio-alcohols has gained immense interest as an alternative to
petroleum-based fuels, as a result of increasing fossil fuel prices and environmental issues.
Among bio-alcohols, bio-butanol has shown superior properties such as higher energy and lower volatility and water miscibility. [1] However, the economical production of bio-butanol remains a major challenge as the fermentation production of butanol, ABE (acetone/butanol/ethanol) fermentation, produces a mixture of the three components diluted in water. In the recent years, adsorption on molecular sieves has been posted as the cheapest and most energy-efficient technique for the recovery of butanol from fermentation broth. It is for this reason that many studies have been developed on this regard using activated carbons, zeolites, and Metal-Organic Frameworks (MOFs). [2, 3, 4] Most studies focus on the separation of the main mixture from water however, other gases such as hydrogen or carbon dioxide are produced as well during the
process. Carbon dioxide is responsible for the increment of the amount of butanol present at the fermenter head, however not many studies deal with this phase. Working with the vapor phase has some advantages such as preventing clogging of the adsorbents or the influence of pH. It is for these reasons that in this work we want to study at a molecular level the effect that the
presence of carbon dioxide exerts on the adsorption of butanol.
With this aim in mind, we have performed Monte Carlo simulations and Molecular Dynamics to study the adsorption and diffusion of binary mixtures containing carbon dioxide and butanol in two pure silica zeolites (CHA and LTA) and in ZIF-8. Prior to the analysis of the mixtures, a model for butanol that reproduces experimental properties of the molecule such as its
polarity and vapor-liquid coexistence has been developed. Pure component isotherms and heats of adsorption have been computed and compared to experimental data to check the accuracy of the interacting parameters. Finally, to get a better understanding of the molecular mechanism that
governs the adsorption of the targeted mixture (CO2/butanol) in the selected materials we also analyze the distribution of the molecules inside the structures. A combination of these features together with the computation of self-diffusion coefficients allow us to get a global picture of the process and to identify the role of carbon dioxide in the butanol purification process.
petroleum-based fuels, as a result of increasing fossil fuel prices and environmental issues.
Among bio-alcohols, bio-butanol has shown superior properties such as higher energy and lower volatility and water miscibility. [1] However, the economical production of bio-butanol remains a major challenge as the fermentation production of butanol, ABE (acetone/butanol/ethanol) fermentation, produces a mixture of the three components diluted in water. In the recent years, adsorption on molecular sieves has been posted as the cheapest and most energy-efficient technique for the recovery of butanol from fermentation broth. It is for this reason that many studies have been developed on this regard using activated carbons, zeolites, and Metal-Organic Frameworks (MOFs). [2, 3, 4] Most studies focus on the separation of the main mixture from water however, other gases such as hydrogen or carbon dioxide are produced as well during the
process. Carbon dioxide is responsible for the increment of the amount of butanol present at the fermenter head, however not many studies deal with this phase. Working with the vapor phase has some advantages such as preventing clogging of the adsorbents or the influence of pH. It is for these reasons that in this work we want to study at a molecular level the effect that the
presence of carbon dioxide exerts on the adsorption of butanol.
With this aim in mind, we have performed Monte Carlo simulations and Molecular Dynamics to study the adsorption and diffusion of binary mixtures containing carbon dioxide and butanol in two pure silica zeolites (CHA and LTA) and in ZIF-8. Prior to the analysis of the mixtures, a model for butanol that reproduces experimental properties of the molecule such as its
polarity and vapor-liquid coexistence has been developed. Pure component isotherms and heats of adsorption have been computed and compared to experimental data to check the accuracy of the interacting parameters. Finally, to get a better understanding of the molecular mechanism that
governs the adsorption of the targeted mixture (CO2/butanol) in the selected materials we also analyze the distribution of the molecules inside the structures. A combination of these features together with the computation of self-diffusion coefficients allow us to get a global picture of the process and to identify the role of carbon dioxide in the butanol purification process.
Originele taal-2 | English |
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Titel | Chemical Research in Flanders Symposium CRF-1 2016 |
Subtitel | Book of Abstracts CRF - 1 |
Pagina's | 91 |
Aantal pagina's | 1 |
Status | Published - okt 2016 |
Evenement | Chemical Research in Flanders - CRF - Club Floreal, Blankenberge, Belgium Duur: 24 okt 2016 → 26 okt 2016 |
Conference
Conference | Chemical Research in Flanders - CRF |
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Land/Regio | Belgium |
Stad | Blankenberge |
Periode | 24/10/16 → 26/10/16 |
Vingerafdruk
Duik in de onderzoeksthema's van 'Unraveling the influence of carbon dioxide on the removal of butanol from fermentation broth'. Samen vormen ze een unieke vingerafdruk.Projecten
- 1 Afgelopen
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SRP6: SRP (Zwaartepunt): exploitatie van de voordelen van de Orde in Opsluiting voor een groenere chemie
Desmet, G., Denayer, J., Denayer, J., Desmet, G. & Denayer, J.
1/11/12 → 31/10/22
Project: Fundamenteel